N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide

C35H39F6N5O5S — CID 24968750

IUPACN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1
InChIInChI=1S/C35H39F6N5O5S/c1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3/h5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3/t28-,33+/m1/s1
InChIKeyJFCRPYWLHUOIQQ-YDYNHKSESA-N
MW755.78 g/mol
LogP6.22
Rot. Bonds10

About N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide

N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide (PubChem CID 24968750) has the molecular formula C35H39F6N5O5S and a molecular weight of 755.78 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
PubChem CID24968750
Molecular FormulaC35H39F6N5O5S
Molecular Weight755.78 g/mol
Exact Mass755.26
IUPAC NameN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1
InChIInChI=1S/C35H39F6N5O5S/c1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3/h5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3/t28-,33+/m1/s1
InChIKeyJFCRPYWLHUOIQQ-YDYNHKSESA-N
XLogP6.22
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.78
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide (CID 24968750) is N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide?
The InChIKey is JFCRPYWLHUOIQQ-YDYNHKSESA-N. The full InChI is InChI=1S/C35H39F6N5O5S/c1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3/h5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3/t28-,33+/m1/s1.
What are the key properties of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide?
N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide has a molecular weight of 755.78 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide is sourced from PubChem (CID 24968750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).